diff --git a/grits/coarsegrain.py b/grits/coarsegrain.py index 7d7fd2f..7c249e3 100644 --- a/grits/coarsegrain.py +++ b/grits/coarsegrain.py @@ -727,6 +727,8 @@ def save(self, cg_gsdfile, start=0, stop=None, stride=1): new_snap = gsd.hoomd.Frame() position = [] mass = [] + #make an empty list for forces here + orientation = [] if self.aniso_beads else None f_box = freud.Box.from_box(s.configuration.box) unwrap_pos = f_box.unwrap( @@ -738,6 +740,9 @@ def save(self, cg_gsdfile, start=0, stop=None, stride=1): mass += [ sum(s.particles.mass[x]) * self.mass_scale for x in inds ] + + #do the force calculation here + if self.aniso_beads: for x in inds: masses = s.particles.mass[x] * self.mass_scale